Tutorial: build a reproducible analysis package
Save a report with your input checksum, commands and numerical results so another researcher can repeat the analysis. Start with the packaged examples:
No source checkout is needed. Keep reports alongside complete JSON results.
1. Record identity
openwfn --version
shasum -a 256 ./openwfn-examples/water.fchk
openwfn ./openwfn-examples/water.fchk doctor
Also record the electronic-structure program, method, basis set, charge, multiplicity, and source.
2. Create machine-readable results
openwfn --format json --output water-summary.json \
./openwfn-examples/water.fchk summary
openwfn ./openwfn-examples/water.fchk export frontier water-frontier.csv
openwfn ./openwfn-examples/water.fchk export mulliken water-mulliken.csv
3. Build the narrative report
openwfn ./openwfn-examples/water.fchk report build water-report.html \
--analyses summary,frontier,mulliken,lowdin
Use --report-format markdown and a .md path for version-controlled text.
4. Add visuals when useful
openwfn ./openwfn-examples/water.fchk workbench water-workbench.html
openwfn ./openwfn-examples/water.fchk plot frontier water-frontier.png --dpi 300
The workbench interface is Stable for the tested Chromium scope and intended for optional visual inspection. Review formula, state, ordering, status, and supported analyses. Inspect artifacts for confidential data and machine-specific metadata. Keep CSV/JSON records: neither a workbench nor screenshot should be the only numerical evidence.
For multiple inputs, follow Batch analysis and reports.